Regensburg 2025 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 92: Electronic Structure Theory
O 92.10: Vortrag
Donnerstag, 20. März 2025, 17:15–17:30, H25
Electronic band structure at finite temperature: A unifying approach that incorporates electron-electron and electron-vibration interactions — •Min-Ye Zhang1,2, Xinguo Ren2, and Matthias Scheffler1 — 1The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft — 2Institute of Physics, Chinese Academy of Sciences, China
An accurate first-principles description of electronic band structure at finite temperature requires accounting for self-energy contributions from both electron-electron (e-e) and electron-vibration (e-vib) interactions. In the widely used electron-phonon coupling (EPC) model[1], the two types of interactions are considered separately, and the model fails for strongly anharmonic materials. In this work, we integrate the two types of interactions beyond the EPC model by extending the statistically anharmonic, higher-order vibronic coupling approach[2] with the many-body GW method. This is achieved by combining ab initio molecular dynamics and periodic G0W0 method in an all-electron framework employing numeric atom-centered orbitals[3]. We demonstrate the robustness and efficiency of our G0W0 implementation, particularly through a proper treatment of long-range dielectric responses. As a proof of concept, we present the temperature-dependent electronic band structure of Si, incorporating both e-e and e-vib interactions.
[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
[2] M. Zacharias, M. Scheffler, and C. Carbogno, Phys. Rev. B 102, 045126 (2020).
[3] X. Ren, et al, Phys. Rev. Materials 5, 013807 (2021).
Keywords: GW method; Numeric atom-centered orbitals; Electronic-vibrational coupling